(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]

C30H31F3N4O2 — CID 123157388

About (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]

(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane] (PubChem CID 123157388) has the molecular formula C30H31F3N4O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane].

Molecular Properties

• Compound Name: (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]
• PubChem CID: 123157388
• Molecular Formula: C30H31F3N4O2
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.24
• IUPAC Name: (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]
• SMILES: COc1cc(C=C2CCCN3C2=NOC2(CCCCC2)[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C30H31F3N4O2/c1-19-17-36(18-34-19)25-9-8-20(14-26(25)38-2)13-21-7-6-12-37-28(22-15-23(31)27(33)24(32)16-22)30(39-35-29(21)37)10-4-3-5-11-30/h8-9,13-18,28H,3-7,10-12H2,1-2H3/t28-/m0/s1
• InChIKey: QQLMSQUFYRFQIL-NDEPHWFRSA-N
• XLogP: 6.87
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]?

The IUPAC name of (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane] (CID 123157388) is (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane].

What is the SMILES notation for (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]?

The canonical SMILES for (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane] is COc1cc(C=C2CCCN3C2=NOC2(CCCCC2)[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]?

The InChIKey is QQLMSQUFYRFQIL-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31F3N4O2/c1-19-17-36(18-34-19)25-9-8-20(14-26(25)38-2)13-21-7-6-12-37-28(22-15-23(31)27(33)24(32)16-22)30(39-35-29(21)37)10-4-3-5-11-30/h8-9,13-18,28H,3-7,10-12H2,1-2H3/t28-/m0/s1.

What are the key properties of (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]?

(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane] has a molecular weight of 536.60 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane] is sourced from PubChem (CID 123157388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).